3-tert-butyl-5-ethyl-1H-imidazole-2-thione

C9H16N2S — CID 58957446

IUPAC3-tert-butyl-5-ethyl-1H-imidazole-2-thione
SMILESCCc1cn(C(C)(C)C)c(=S)[nH]1
InChIInChI=1S/C9H16N2S/c1-5-7-6-11(8(12)10-7)9(2,3)4/h6H,5H2,1-4H3,(H,10,12)
InChIKeyUEZPXPNUNNOTTJ-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.86
Rot. Bonds1

About 3-tert-butyl-5-ethyl-1H-imidazole-2-thione

3-tert-butyl-5-ethyl-1H-imidazole-2-thione (PubChem CID 58957446) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-tert-butyl-5-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-tert-butyl-5-ethyl-1H-imidazole-2-thione
PubChem CID58957446
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-tert-butyl-5-ethyl-1H-imidazole-2-thione
SMILESCCc1cn(C(C)(C)C)c(=S)[nH]1
InChIInChI=1S/C9H16N2S/c1-5-7-6-11(8(12)10-7)9(2,3)4/h6H,5H2,1-4H3,(H,10,12)
InChIKeyUEZPXPNUNNOTTJ-UHFFFAOYSA-N
XLogP2.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-tert-butyl-5-ethyl-1H-imidazole-2-thione (CID 58957446) is 3-tert-butyl-5-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-tert-butyl-5-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-tert-butyl-5-ethyl-1H-imidazole-2-thione is CCc1cn(C(C)(C)C)c(=S)[nH]1.
What is the InChIKey of 3-tert-butyl-5-ethyl-1H-imidazole-2-thione?
The InChIKey is UEZPXPNUNNOTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-5-7-6-11(8(12)10-7)9(2,3)4/h6H,5H2,1-4H3,(H,10,12).
What are the key properties of 3-tert-butyl-5-ethyl-1H-imidazole-2-thione?
3-tert-butyl-5-ethyl-1H-imidazole-2-thione has a molecular weight of 184.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 58957446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).